2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one

C12H12Cl2N2O2 — CID 23334336

IUPAC2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one
SMILESCc1c[nH]n(CCOc2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C12H12Cl2N2O2/c1-8-7-15-16(12(8)17)2-3-18-11-5-9(13)4-10(14)6-11/h4-7,15H,2-3H2,1H3
InChIKeyKIIFYEHVHUSFPW-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.87
Rot. Bonds4

About 2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one

2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one (PubChem CID 23334336) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one
PubChem CID23334336
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Name2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one
SMILESCc1c[nH]n(CCOc2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C12H12Cl2N2O2/c1-8-7-15-16(12(8)17)2-3-18-11-5-9(13)4-10(14)6-11/h4-7,15H,2-3H2,1H3
InChIKeyKIIFYEHVHUSFPW-UHFFFAOYSA-N
XLogP2.87
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one (CID 23334336) is 2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one is Cc1c[nH]n(CCOc2cc(Cl)cc(Cl)c2)c1=O.
What is the InChIKey of 2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one?
The InChIKey is KIIFYEHVHUSFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c1-8-7-15-16(12(8)17)2-3-18-11-5-9(13)4-10(14)6-11/h4-7,15H,2-3H2,1H3.
What are the key properties of 2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one?
2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one has a molecular weight of 287.15 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenoxy)ethyl]-4-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 23334336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).